2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid

C27H29FN4O3 — CID 50784066

IUPAC2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid
SMILESO=C(Nc1ccc2nc(N3CCN(C4CCCCC4)CC3)cc(C(=O)O)c2c1)c1ccccc1F
InChIInChI=1S/C27H29FN4O3/c28-23-9-5-4-8-20(23)26(33)29-18-10-11-24-21(16-18)22(27(34)35)17-25(30-24)32-14-12-31(13-15-32)19-6-2-1-3-7-19/h4-5,8-11,16-17,19H,1-3,6-7,12-15H2,(H,29,33)(H,34,35)
InChIKeyNGFCLQBMUTVPGC-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.78
Rot. Bonds5

About 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid

2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid (PubChem CID 50784066) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid
PubChem CID50784066
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid
SMILESO=C(Nc1ccc2nc(N3CCN(C4CCCCC4)CC3)cc(C(=O)O)c2c1)c1ccccc1F
InChIInChI=1S/C27H29FN4O3/c28-23-9-5-4-8-20(23)26(33)29-18-10-11-24-21(16-18)22(27(34)35)17-25(30-24)32-14-12-31(13-15-32)19-6-2-1-3-7-19/h4-5,8-11,16-17,19H,1-3,6-7,12-15H2,(H,29,33)(H,34,35)
InChIKeyNGFCLQBMUTVPGC-UHFFFAOYSA-N
XLogP4.78
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid (CID 50784066) is 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid is O=C(Nc1ccc2nc(N3CCN(C4CCCCC4)CC3)cc(C(=O)O)c2c1)c1ccccc1F.
What is the InChIKey of 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
The InChIKey is NGFCLQBMUTVPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c28-23-9-5-4-8-20(23)26(33)29-18-10-11-24-21(16-18)22(27(34)35)17-25(30-24)32-14-12-31(13-15-32)19-6-2-1-3-7-19/h4-5,8-11,16-17,19H,1-3,6-7,12-15H2,(H,29,33)(H,34,35).
What are the key properties of 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid?
2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylpiperazin-1-yl)-6-[(2-fluorobenzoyl)amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50784066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).